Computational Design, Understanding and Discovery of Novel Materials I

Presentations

• High-Entropy Oxides: Multifunctionality Enabled through Chemical Disorder

  ORAL · Invited

  March 4, 2024, 8:00 AM – March 4, 2024, 8:36 AM

  Presenters

  • Susan B Sinnott

    • Pennsylvania State University

  Authors

  • Susan B Sinnott

    • Pennsylvania State University

  • Jacob Sivak

    • Pennsylvania State University

  • Mary Kate Caucci

    • Pennsylvania State University

  • Billy E Yang

    • Pennsylvania State University

  • Saeed I Almishal

    • The Pennsylvania State University
    • Pennsylvania State University

  • Yueze Tan

    • Pennsylvania State University

  • Sai Venkata Gayathri Ayyagari

    • Pennsylvania State University

  • Christina M Rost

    • Virginia Tech

  • Nasim Alem

    • Pennsylvania State University

  • Long-Qing Chen

    • The Pennsylvania State University
    • Pennsylvania State University

  • Ismaila Dabo

    • Pennsylvania State University

  • Jon-Paul Maria

    • The Pennsylvania State University
    • Pennsylvania State University

  View abstract →

• High-entropy alloy and intermetallic design by Super-Cell Random Approximates (SCRAPs)

  ORAL

  March 4, 2024, 8:36 AM – March 4, 2024, 8:48 AM

  Presenters

  • Dhruv Raturi

    • Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  Authors

  • Dhruv Raturi

    • Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  • Prashant Singh

    • Ames National Laboratory (U.S. DOE)

  • Kirill Kovnir

    • Iowa State
    • Iowa State University
    • Department of Chemistry, Iowa State University; Ames National Laboratory (U.S. DOE)

  • Duane D. Johnson

    • Department of Materials Science and Engineering, Iowa State University; Ames National Laboratory (U.S. DOE)

  View abstract →

• Mixed Enthalpy-Entropy Descriptor Guided Discovery of 2D High-Entropy Chalcogenides for Energy Applications

  ORAL

  March 4, 2024, 8:48 AM – March 4, 2024, 9:00 AM

  Presenters

  • Dibyendu Dey

    • University of Maine

  Authors

  • Dibyendu Dey

    • University of Maine

  • Nuzhat Maisha

    • University of Maine

  • Biswajit Ball

    • University of Maine

  • Liangbo Liang

    • Oak Ridge National Lab

  • Michael J Zachman

    • Oak Ridge National Lab

  • Yingchao Yang

    • University of Missouri

  • Liping Yu

    • University of Maine, University of Central Florida
    • University of Central Florida, University of Maine

  View abstract →

• Discovery of new clathrates by computational screening, and directed synthesis

  ORAL

  March 4, 2024, 9:00 AM – March 4, 2024, 9:12 AM

  Presenters

  • Franklin T Cerasoli

    • University of California Davis

  Authors

  • Davide Donadio

    • University of California Davis

  • Franklin T Cerasoli

    • University of California Davis

  • Kirill Kovnir

    • Iowa State
    • Iowa State University
    • Department of Chemistry, Iowa State University; Ames National Laboratory (U.S. DOE)

  View abstract →

• Martensitic Phase Transitions in Complex NiTi-Based Shape Memory Alloys from First-Principles Calculations

  ORAL

  March 4, 2024, 9:12 AM – March 4, 2024, 9:24 AM

  Publication: Z. Wu, H. Malmir, O. Benafan, and J. W. Lawson, Acta Materialia 261, 119362 (2023).
  Z. Wu, J. W. Lawson, and O. Benafan, Phys. Rev. B 108, L140103 (2023).

  Presenters

  • Zhigang Wu

    • NASA Ames Research Center

  Authors

  • Zhigang Wu

    • NASA Ames Research Center

  • Othmane Benafan

    • NASA Glenn Research Center

  • John W Lawson

    • NASA Ames Research Center

  • Hessam Malmir

    • NASA Ames Research Center

  View abstract →

• Redox properties of transition metal oxides NiO₂ and CoO₂ from a defect perspective

  ORAL

  March 4, 2024, 9:24 AM – March 4, 2024, 9:36 AM

  Presenters

  • Raj K Sah

    • Temple University

  Authors

  • Raj K Sah

    • Temple University

  • Michael J Zdilla

    • Temple University

  • Eric U Borguet

    • Temple University

  • John P. P Perdew

    • Tulane University
    • Temple University
    • Tulane

  View abstract →

• Machine learning based computational methods to analyze structural characterization in soft materials

  ORAL · Invited

  March 4, 2024, 9:36 AM – March 4, 2024, 10:12 AM

  Publication: Shizhao Lu and Arthi Jayaraman, Pair-Variational Autoencoders for Linking and Cross-Reconstruction of Characterization Data from Complementary Structural Characterization Techniques, JACS Au 2023 3 (9), 2510-2521
  DOI: 10.1021/jacsau.3c00275

  Presenters

  • Arthi Jayaraman

    • University of Delaware

  Authors

  • Arthi Jayaraman

    • University of Delaware

  View abstract →

• High-throughput virtual screening for high thermal conductivity polymer crystals using first-principles calculation

  ORAL

  March 4, 2024, 10:12 AM – March 4, 2024, 10:24 AM

  Presenters

  • Rohit Dahule

    • Japan Adv Inst of Sci and Tech

  Authors

  • Rohit Dahule

    • Japan Adv Inst of Sci and Tech

  • Kenji Oqmhula

    • Japan Advanced Institute of Science and Technology

  • Ryo Maezono

    • JAIST

  • Kenta Hongo

    • Japan Adv Inst of Sci and Tech

  View abstract →

• Abstract Withdrawn

  ORAL · Withdrawn

  March 4, 2024, 10:24 AM – March 4, 2024, 10:36 AM

  View abstract →

• Reproducible workflows for verification and optimization of solid-state pseudopotentials

  ORAL

  March 4, 2024, 10:36 AM – March 4, 2024, 10:48 AM

  Presenters

  • Jusong Yu

    • Paul Scherrer Institute

  Authors

  • Jusong Yu

    • Paul Scherrer Institute

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • THEOS, EPFL; NCCR MARVEL; LSM Paul Scherrer Insitut
    • EPFL
    • THEOS, EPFL; NCCR, MARVEL; LMS, Paul Scherrer Institut

  • Giovanni Pizzi

    • Paul Scherrer Institut (PSI)
    • Paul Scherrer Institute

  View abstract →

• Thermodynamic and Electronic Properties of Semiconducting High-Entropy Halide Perovskites Materials through First-Principles Calculations

  ORAL

  March 4, 2024, 10:48 AM – March 4, 2024, 11:00 AM

  Presenters

  • Zekun Wu

    • University of Michigan

  Authors

  • Zekun Wu

    • University of Michigan

  • Yuxuan Wang

    • University of Michigan

  • Emmanouil Kioupakis

    • University of Michigan

  View abstract →